(Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile

C22H11Br2F3N2O3 — CID 126098413

About (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile

(Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 126098413) has the molecular formula C22H11Br2F3N2O3 and a molecular weight of 568.14 g/mol. Its IUPAC name is (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
• PubChem CID: 126098413
• Molecular Formula: C22H11Br2F3N2O3
• Molecular Weight: 568.14 g/mol
• Exact Mass: 565.91
• IUPAC Name: (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
• SMILES: N#C/C(=C\c1cc(Br)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1)c1ccccc1
• InChI: InChI=1S/C22H11Br2F3N2O3/c23-17-9-13(8-15(12-28)14-4-2-1-3-5-14)10-18(24)21(17)32-20-7-6-16(22(25,26)27)11-19(20)29(30)31/h1-11H/b15-8+
• InChIKey: SNUGBMRAOIHGJY-OVCLIPMQSA-N
• XLogP: 8.00
• TPSA: 76.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.14
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile?

The IUPAC name of (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile (CID 126098413) is (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile?

The canonical SMILES for (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile is N#C/C(=C\c1cc(Br)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1)c1ccccc1.

What is the InChIKey of (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile?

The InChIKey is SNUGBMRAOIHGJY-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H11Br2F3N2O3/c23-17-9-13(8-15(12-28)14-4-2-1-3-5-14)10-18(24)21(17)32-20-7-6-16(22(25,26)27)11-19(20)29(30)31/h1-11H/b15-8+.

What are the key properties of (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile?

(Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 568.14 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126098413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).